PC-Compounds ::= { { id { id cid 69720029 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { f, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 14, 14, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 17, 13, 16, 12, 13, 35, 8, 36, 37, 16, 26, 40, 15, 24, 9, 10, 27, 13, 28, 29, 14, 30, 31, 12, 15, 16, 32, 33, 34, 17, 18, 19, 20, 21, 38, 23, 39, 22, 41, 22, 42, 43, 25, 44, 25, 45, 46, 47, 48, 49 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 10, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 12, top 16, bottom 15, below 32, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -40086, 10, -4 }, { -10711, 10, -4 }, { 25643, 10, -4 }, { -1495, 10, -4 }, { -31079, 10, -4 }, { 36291, 10, -4 }, { 30537, 10, -4 }, { -25886, 10, -4 }, { -15805, 10, -4 }, { -38006, 10, -4 }, { 20244, 10, -4 }, { 6049, 10, -4 }, { -9315, 10, -4 }, { -35661, 10, -4 }, { 28386, 10, -4 }, { 27485, 10, -4 }, { -36855, 10, -4 }, { -32298, 10, -4 }, { 33107, 10, -4 }, { -34684, 10, -4 }, { -30127, 10, -4 }, { -31319, 10, -4 }, { 4051, 10, -3 }, { 37772, 10, -4 }, { 4293, 10, -3 }, { 4437, 10, -3 }, { -20787, 10, -4 }, { -7766, 10, -4 }, { -20696, 10, -4 }, { -41437, 10, -4 }, { -46523, 10, -4 }, { 19179, 10, -4 }, { 642, 10, -4 }, { 625, 10, -3 }, { -684, 10, -4 }, { -37144, 10, -4 }, { -23357, 10, -4 }, { -31432, 10, -4 }, { 31179, 10, -4 }, { 37038, 10, -4 }, { -35608, 10, -4 }, { -27524, 10, -4 }, { -29627, 10, -4 }, { 44384, 10, -4 }, { 39378, 10, -4 }, { 48674, 10, -4 }, { 38854, 10, -4 }, { 53675, 10, -4 }, { 46549, 10, -4 } }, y { { -11166, 10, -4 }, { -1767, 10, -4 }, { -26477, 10, -4 }, { 5357, 10, -4 }, { 36907, 10, -4 }, { -22353, 10, -4 }, { 5246, 10, -4 }, { 23245, 10, -4 }, { 20505, 10, -4 }, { 13682, 10, -4 }, { -6096, 10, -4 }, { -6624, 10, -4 }, { 6777, 10, -4 }, { 404, 10, -4 }, { 5398, 10, -4 }, { -19408, 10, -4 }, { -11454, 10, -4 }, { 0, 10, 0 }, { 15263, 10, -4 }, { -23716, 10, -4 }, { -12262, 10, -4 }, { -24121, 10, -4 }, { 25643, 10, -4 }, { 15498, 10, -4 }, { 25838, 10, -4 }, { -3432, 10, -3 }, { 22807, 10, -4 }, { 27981, 10, -4 }, { 21295, 10, -4 }, { 12275, 10, -4 }, { 18231, 10, -4 }, { -4622, 10, -4 }, { -15276, 10, -4 }, { -7706, 10, -4 }, { 13107, 10, -4 }, { 3916, 10, -3 }, { 43551, 10, -4 }, { 9137, 10, -4 }, { 15058, 10, -4 }, { -1605, 10, -3 }, { -32946, 10, -4 }, { -12578, 10, -4 }, { -33668, 10, -4 }, { 33569, 10, -4 }, { 15184, 10, -4 }, { 3383, 10, -3 }, { -42125, 10, -4 }, { -32153, 10, -4 }, { -37632, 10, -4 } }, z { { 16252, 10, -4 }, { 21675, 10, -4 }, { -7446, 10, -4 }, { 1598, 10, -4 }, { 4033, 10, -4 }, { 12757, 10, -4 }, { -14493, 10, -4 }, { 2523, 10, -4 }, { 13834, 10, -4 }, { 2772, 10, -4 }, { 4575, 10, -4 }, { -1286, 10, -4 }, { 12952, 10, -4 }, { -4, 10, -1 }, { -1147, 10, -4 }, { 2442, 10, -4 }, { 3247, 10, -4 }, { -17529, 10, -4 }, { 7359, 10, -4 }, { -3037, 10, -4 }, { -23814, 10, -4 }, { -16568, 10, -4 }, { 181, 10, -3 }, { -19526, 10, -4 }, { -11881, 10, -4 }, { 12898, 10, -4 }, { -7159, 10, -4 }, { 13677, 10, -4 }, { 23626, 10, -4 }, { 13104, 10, -4 }, { -2495, 10, -4 }, { 15418, 10, -4 }, { 2734, 10, -4 }, { -12192, 10, -4 }, { -4914, 10, -4 }, { -3844, 10, -4 }, { 3672, 10, -4 }, { -23346, 10, -4 }, { 1803, 10, -3 }, { 20685, 10, -4 }, { 261, 10, -3 }, { -34354, 10, -4 }, { -2146, 10, -3 }, { 8142, 10, -4 }, { -30252, 10, -4 }, { -16423, 10, -4 }, { 18198, 10, -4 }, { 18197, 10, -4 }, { 2714, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0427D7DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 457094, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45671, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10074138 170 16112839041354579816", "10090160 65 18192150623374768672", "10759866 29 18413392046549476246", "11405975 8 18262519186952543625", "12160290 23 15696046773159821145", "12553582 1 17988359381693186663", "12714826 92 17775284980444054497", "12788726 201 17988647363698481209", "13224815 77 18343863337671170641", "13726171 33 17702964632707167169", "13899415 180 17751347392721392074", "13911987 19 17828209023116752684", "14840074 17 18057062383071678681", "15484559 13 14528131718043076030", "15537594 2 18128827515496036299", "17349148 13 18040710420141689712", "17492 89 18408604738483884171", "17980427 23 18198043812711008378", "18186145 218 17168419381141532403", "21033648 144 17024873899382911324", "21033648 29 14057544851944494292", "22393880 68 18343311361866041412", "23558518 356 18335421231611656506", "23559900 14 18340477868597592874", "23598288 3 18130500851686117911", "249057 3 18122340181621397816", "312423 11 18410860932069627218", "340366 18 18050569547238880684", "469060 322 17536602055478301131", "633830 44 17676485004154905265", "67856867 119 18410287013175946560", "7615 1 18411699851009804984" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49613, 10, -2 }, { 1024, 10, -2 }, { 395, 10, -2 }, { 19, 10, -1 }, { 275, 10, -2 }, { 31, 10, -2 }, { 49, 10, -2 }, { 53, 10, -2 }, { 151, 10, -2 }, { 213, 10, -2 }, { -56, 10, -2 }, { -38, 10, -2 }, { 29, 10, -2 }, { -311, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1032667, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2803, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 15, 70, 105, 128, 141, 97, 130, 84, 75, 77, 65, 66, 21, 144, 92, 140, 61, 134, 32, 125, 131, 126, 58, 122, 54, 7, 23, 73, 46, 113, 91, 24, 57, 48, 44, 119, 145, 45, 87, 118, 55, 88, 95, 56, 18, 90, 68, 52, 22, 64, 36, 121, 79, 20, 104, 116, 27, 14, 108, 17, 30, 143, 101, 136, 35, 100, 47, 114, 115, 26, 59, 107, 83, 112, 63, 33, 135, 67, 19, 5, 60, 41, 6, 53, 110, 50, 4, 137, 82, 81, 78, 96, 127, 94, 29, 102, 133, 120, 89, 3, 10, 9, 11, 76, 109, 80, 31, 39, 37, 142, 12, 132, 49, 99, 124, 117, 62, 28, 2, 86, 13, 42, 40, 16, 106, 138, 43, 71, 139, 93, 72, 51, 85, 25, 74, 103, 123, 38, 8, 98, 34, 129, 111, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.19", "10 0.14", "11 0.2", "12 0.3", "13 0.57", "14 -0.14", "15 0.17", "16 0.57", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "26 0.3", "3 -0.57", "35 0.37", "36 0.36", "37 0.36", "38 0.15", "39 0.15", "4 -0.73", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.99", "6 -0.73", "7 -0.62", "8 0.27", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 14 17 18 20 21 22 rings", "6 7 15 19 23 24 25 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }